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Reads, writes, and converts molecular file formats (SMILES, InChI, SDF V2000/V3000, MOL2, PDB, MMTF) using RDKit and Open Babel with rigorous handling of aromaticity perception, stereochemistry, implicit/explicit hydrogens, kekulization, and salt/fragment separation. Use when loading chemical lib...
Performs structure-based virtual screening using AutoDock Vina, SMINA, GNINA (CNN scoring), and DiffDock-L hybrid workflows with explicit choice rules across rigid vs flexible docking, cross-docking vs self-docking, binding-site detection (P2Rank, fpocket), receptor preparation (PDB2PQR, PROPKA),...
Agent skill for ML / AI Engineer, Researcher, Data Scientist, published by Rudson-Oliveira. Project details and file access are provided by the publisher.
Agent skill for Data Scientist, ML / AI Engineer, Researcher, published by FridrichMethod. Project details and file access are provided by the publisher.
Agent skill for Data Scientist, ML / AI Engineer, Researcher, published by Rudson-Oliveira. Project details and file access are provided by the publisher.
Agent skill for ML / AI Engineer, Researcher, Clinical Research, published by FridrichMethod. Project details and file access are provided by the publisher.
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